3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen

C13H21F2NO — CID 156749583

IUPAC3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen
SMILESC=C(/C=C\C(=C)OC)CC1NCCCC1(F)F.[H][H]
InChIInChI=1S/C13H19F2NO.H2/c1-10(5-6-11(2)17-3)9-12-13(14,15)7-4-8-16-12;/h5-6,12,16H,1-2,4,7-9H2,3H3;1H/b6-5-;
InChIKeyTWNUPMVYPRNJCE-YSMBQZINSA-N
MW245.31 g/mol
LogP3.28
Rot. Bonds5

About 3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen

3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen (PubChem CID 156749583) has the molecular formula C13H21F2NO and a molecular weight of 245.31 g/mol. Its IUPAC name is 3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen.

Molecular Properties

Compound Name3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen
PubChem CID156749583
Molecular FormulaC13H21F2NO
Molecular Weight245.31 g/mol
Exact Mass245.16
IUPAC Name3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen
SMILESC=C(/C=C\C(=C)OC)CC1NCCCC1(F)F.[H][H]
InChIInChI=1S/C13H19F2NO.H2/c1-10(5-6-11(2)17-3)9-12-13(14,15)7-4-8-16-12;/h5-6,12,16H,1-2,4,7-9H2,3H3;1H/b6-5-;
InChIKeyTWNUPMVYPRNJCE-YSMBQZINSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine
CID 123472113
N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine
CID 169112958
3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine
CID 156749584
2-[(4E,6Z)-8-methoxy-4,7-dimethylnona-4,6,8-trienyl]piperazine
CID 145513232

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen?
The IUPAC name of 3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen (CID 156749583) is 3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen.
What is the SMILES notation for 3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen?
The canonical SMILES for 3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen is C=C(/C=C\C(=C)OC)CC1NCCCC1(F)F.[H][H].
What is the InChIKey of 3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen?
The InChIKey is TWNUPMVYPRNJCE-YSMBQZINSA-N. The full InChI is InChI=1S/C13H19F2NO.H2/c1-10(5-6-11(2)17-3)9-12-13(14,15)7-4-8-16-12;/h5-6,12,16H,1-2,4,7-9H2,3H3;1H/b6-5-;.
What are the key properties of 3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen?
3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen has a molecular weight of 245.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen is sourced from PubChem (CID 156749583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).